[(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C22H38N3O8PSSi — CID 10769270

About [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 10769270) has the molecular formula C22H38N3O8PSSi and a molecular weight of 563.69 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 10769270
• Molecular Formula: C22H38N3O8PSSi
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.19
• IUPAC Name: [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
• SMILES: CCOP(=O)(C[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1N=[N+]=[N-])OCC
• InChI: InChI=1S/C22H38N3O8PSSi/c1-9-29-34(26,30-10-2)15-18-19(24-25-23)20(21(31-18)33-36(7,8)22(4,5)6)32-35(27,28)17-13-11-16(3)12-14-17/h11-14,18-21H,9-10,15H2,1-8H3/t18-,19-,20+,21-/m1/s1
• InChIKey: RGUGXZJABGQQMP-MXEMCNAFSA-N
• XLogP: 5.76
• TPSA: 146.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 10769270) is [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate is CCOP(=O)(C[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1N=[N+]=[N-])OCC.

What is the InChIKey of [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

The InChIKey is RGUGXZJABGQQMP-MXEMCNAFSA-N. The full InChI is InChI=1S/C22H38N3O8PSSi/c1-9-29-34(26,30-10-2)15-18-19(24-25-23)20(21(31-18)33-36(7,8)22(4,5)6)32-35(27,28)17-13-11-16(3)12-14-17/h11-14,18-21H,9-10,15H2,1-8H3/t18-,19-,20+,21-/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?

[(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 563.69 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(diethoxyphosphorylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10769270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).